(3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

C24H23FN6O2 — CID 146465375

IUPAC(3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC(C#N)C4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C24H23FN6O2/c1-12-17(10-29-19-3-2-4-28-23(12)19)16-7-14-8-20(30-11-18(14)22(27)21(16)25)31-24(32)33-15-5-13(6-15)9-26/h7-8,10-11,13,15,28H,2-6,27H2,1H3,(H,30,31,32)
InChIKeyUDAHDRCBDKYKEQ-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.54
Rot. Bonds3

About (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

(3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (PubChem CID 146465375) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name(3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
PubChem CID146465375
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name(3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC(C#N)C4)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C24H23FN6O2/c1-12-17(10-29-19-3-2-4-28-23(12)19)16-7-14-8-20(30-11-18(14)22(27)21(16)25)31-24(32)33-15-5-13(6-15)9-26/h7-8,10-11,13,15,28H,2-6,27H2,1H3,(H,30,31,32)
InChIKeyUDAHDRCBDKYKEQ-UHFFFAOYSA-N
XLogP4.54
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146465375) is (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CC(C#N)C4)ncc3c(N)c2F)cnc2c1NCCC2.
What is the InChIKey of (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The InChIKey is UDAHDRCBDKYKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-12-17(10-29-19-3-2-4-28-23(12)19)16-7-14-8-20(30-11-18(14)22(27)21(16)25)31-24(32)33-15-5-13(6-15)9-26/h7-8,10-11,13,15,28H,2-6,27H2,1H3,(H,30,31,32).
What are the key properties of (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
(3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate has a molecular weight of 446.49 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanocyclobutyl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146465375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).